2-phenyl-4-(3-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine

C60H46N2 — CID 176794359

About 2-phenyl-4-(3-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine

2-phenyl-4-(3-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine (PubChem CID 176794359) has the molecular formula C60H46N2 and a molecular weight of 795.04 g/mol. Its IUPAC name is 2-phenyl-4-(3-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: 2-phenyl-4-(3-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine
• PubChem CID: 176794359
• Molecular Formula: C60H46N2
• Molecular Weight: 795.04 g/mol
• Exact Mass: 794.37
• IUPAC Name: 2-phenyl-4-(3-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine
• SMILES: c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccc(-c6cccc7c6-c6cc8ccccc8cc6C76C7CC8CC(C7)CC6C8)cc5)c4)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C60H46N2/c1-3-12-40(13-4-1)44-18-9-20-48(33-44)56-37-57(62-59(61-56)43-14-5-2-6-15-43)49-21-10-19-45(34-49)41-24-26-42(27-25-41)52-22-11-23-54-58(52)53-35-46-16-7-8-17-47(46)36-55(53)60(54)50-29-38-28-39(31-50)32-51(60)30-38/h1-27,33-39,50-51H,28-32H2
• InChIKey: XGTIHDYZHMNYQT-UHFFFAOYSA-N
• XLogP: 15.35
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.04
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(3-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine?

The IUPAC name of 2-phenyl-4-(3-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine (CID 176794359) is 2-phenyl-4-(3-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine.

What is the SMILES notation for 2-phenyl-4-(3-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine?

The canonical SMILES for 2-phenyl-4-(3-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine is c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccc(-c6cccc7c6-c6cc8ccccc8cc6C76C7CC8CC(C7)CC6C8)cc5)c4)nc(-c4ccccc4)n3)c2)cc1.

What is the InChIKey of 2-phenyl-4-(3-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine?

The InChIKey is XGTIHDYZHMNYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46N2/c1-3-12-40(13-4-1)44-18-9-20-48(33-44)56-37-57(62-59(61-56)43-14-5-2-6-15-43)49-21-10-19-45(34-49)41-24-26-42(27-25-41)52-22-11-23-54-58(52)53-35-46-16-7-8-17-47(46)36-55(53)60(54)50-29-38-28-39(31-50)32-51(60)30-38/h1-27,33-39,50-51H,28-32H2.

What are the key properties of 2-phenyl-4-(3-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine?

2-phenyl-4-(3-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine has a molecular weight of 795.04 g/mol, XLogP of 15.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-(3-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 176794359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).